LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-340-ga6cfcad4bf-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
  using 1 OpenMP thread(s) per MPI task
units           metal
atom_style      atomic
boundary        p p p

variable        latc  equal 2.87
lattice         bcc ${latc}
lattice         bcc 2.87
Lattice spacing in x,y,z = 2.87 2.87 2.87
variable        xmax equal   10.0
variable        xmin equal  -10.0
variable        ymax equal   10.0
variable        ymin equal  -10.0
variable        zmax equal   10.0
variable        zmin equal  -10.0

region          sim_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region          sim_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region          sim_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region          sim_box block -10 10 -10 ${ymax} ${zmin} ${zmax}                 units lattice
region          sim_box block -10 10 -10 10 ${zmin} ${zmax}                 units lattice
region          sim_box block -10 10 -10 10 -10 ${zmax}                 units lattice
region          sim_box block -10 10 -10 10 -10 10                 units lattice
create_box      1 sim_box
Created orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
  1 by 1 by 1 MPI processor grid
region          atom_box block ${xmin} ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region          atom_box block -10 ${xmax} ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region          atom_box block -10 10 ${ymin} ${ymax} ${zmin} ${zmax}                 units lattice
region          atom_box block -10 10 -10 ${ymax} ${zmin} ${zmax}                 units lattice
region          atom_box block -10 10 -10 10 ${zmin} ${zmax}                 units lattice
region          atom_box block -10 10 -10 10 -10 ${zmax}                 units lattice
region          atom_box block -10 10 -10 10 -10 10                 units lattice
create_atoms    1 region atom_box
Created 16000 atoms
  using lattice units in orthogonal box = (-28.7 -28.7 -28.7) to (28.7 28.7 28.7)
  create_atoms CPU = 0.001 seconds

mass            1 55.845

pair_style      eam/fs
pair_coeff      * * Fe_mm.eam.fs Fe
Reading eam/fs potential file Fe_mm.eam.fs with DATE: 2007-06-11

neighbor        2.0 bin
neigh_modify    every 5 delay 0 check yes

fix             1 all nve

fix             twotemp all ttm/grid 342785 1.2470e-5 0.087614                 0.005365 29.5917 47.5679 58.4613 10 10 10 set 1800.0

compute         pe all pe/atom
compute         ke all ke/atom

timestep        0.0001
thermo          100

thermo_style    custom step temp etotal f_twotemp[1] f_twotemp[2]
                thermo_modify format float "%20.16g"

# dump output

#compute         1 all property/grid 10 10 10 id ix iy iz
#dump            1 all grid 100 tmp.dump c_1:grid:data[*] f_twotemp:grid:data
#dump_modify     1 sort 1

#compute         10 all property/grid 10 10 10 id xc yc zc
#fix             ave all ave/grid 10 10 100 10 10 10 f_twotemp:grid:data

#dump            ave all grid 100 tmp.dump.ave #                c_10:grid:data[*] f_ave:grid:data
#dump_modify     ave sort id

#dump            vtk all grid/vtk 100 tmp.dump.*.vtk f_ave:grid:data
#dump_modify     vtk sort id buffer no

# run simulation

run             1000
Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/fs, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.91 | 14.91 | 14.91 Mbytes
   Step          Temp          TotEng      f_twotemp[1]   f_twotemp[2] 
         0                     0   -65934.45357526305    371.9188105082105                    0
       100     16.85926180175369   -65897.42810516304    334.6158453608917   0.3776557424305327
       200     26.91738143787221   -65864.07903628545     301.307260183661   0.3142967408573023
       300     30.10335494902047   -65833.92817996511    271.1760102822967   0.2911744217418918
       400     30.68214609424669   -65806.37794178465    243.6402654262073   0.2761347453692315
       500     32.46441845318886   -65782.36077145384    219.6412749061558   0.2537002138088612
       600     37.39842632210481   -65760.12348770069    197.3872590242496    0.299307965045398
       700     43.00572093059721   -65740.92227142058    178.2231041079152   0.2353050993586867
       800     47.91585893000681   -65723.58668950901    160.9301123360766   0.1592282246939695
       900     51.32805378793766   -65708.72997152479    146.0787575439301   0.1560849243086592
      1000     54.63740064122084   -65695.88617173549    133.2527989169113   0.1277596060935903
Loop time of 10.9683 on 1 procs for 1000 steps with 16000 atoms

Performance: 0.788 ns/day, 30.468 hours/ns, 91.172 timesteps/s, 1.459 Matom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.181     | 10.181     | 10.181     |   0.0 | 92.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040187   | 0.040187   | 0.040187   |   0.0 |  0.37
Output  | 0.00061242 | 0.00061242 | 0.00061242 |   0.0 |  0.01
Modify  | 0.73547    | 0.73547    | 0.73547    |   0.0 |  6.71
Other   |            | 0.01077    |            |       |  0.10

Nlocal:          16000 ave       16000 max       16000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          17201 ave       17201 max       17201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:      1.088e+06 ave   1.088e+06 max   1.088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1088000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:11
